Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1231
- Core Entity Id
- 4562
- Source Entity Count
- 1
- Preferred Name
- 26-chloro-26-deoxycryptogenin
- Name En
- Pubchem Id
- 5315830
- Smiles Canonical
- CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CCl
- Molecular Formula
- C27H41ClO3
- Molecular Weight
- 449.0750
- Inchikey
- BVOGBHPKEJQUOQ-BVVPNEQFSA-N
- Inchi
- InChI=1S/C27H41ClO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16?,17?,19-,20?,21?,22?,25?,26-,27-/m0/s1
- Isomeric Smiles
- CC(CCC(=O)C(C)C1C(=O)CC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CCl
- Cas Id
- Ob Score
- Mol Logp
- 5.9656
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
26-Chloro-26-Deoxycryptogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
26-Chloro-26-deoxycryptogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
26-chloro-26-deoxycryptogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
26-chloro-26-deoxycryptogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
26-chloro-26-deoxycryptogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTIT
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-oneAC1NSTIT
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004868
Npass
NPC35943
Tcmid
3546
Sym Map
SMIT14646
Pub Chem
5315830
Tcmbank
TCMBANKIN002624
Etcm Ingredient
26-Chloro-26-deoxycryptogenin
Itcmdb Generated
ITX-INGREDIENT-0DC79D633FDE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H41ClO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16?,17?,19-,20?,21?,22?,25?,26-,27-/m0/s1
Mol Wt
449.0750000000003
Smiles
CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CCl
Mol Log P
5.965600000000008
Version
v1,v2
In Ch Ikey
BVOGBHPKEJQUOQ-BVVPNEQFSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.402
Num Hacceptors
3
Isomeric Smiles
CC(CCC(=O)C(C)C1C(=O)CC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CCl
Canonical Smiles
CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CCl
Molecular Weight
448.270
Molecule Formula
C27H41 ClO3
Molecular Formula
C27H41ClO3
Molecular Formula
C27H41 ClO3
Molecular Formula
C27H41ClO3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.884
Quantitative Estimate Of Drug Likeness（Qed）
0.402